REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2huz_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDETPMFDPS LLKEVDWSQN TATFSPAISP THPGEGLVLR PLCTADLNRG DATA SEQUENCE FFKVLGQLTE TGVVSPEQFM KSFEHMKKSG DYYVTVVEDV TLGQIVATAT DATA SEQUENCE LIIEHKFIHS CAKRGRVEDV VVSDECRGKQ LGKLLLSTLT LLSKKLNCYK DATA SEQUENCE ITLECLPQNV GFYKKFGYTV SEENYMCRRF LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.271 177.300 -0.049 0.000 1.155 3 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 3 P CB 0.000 31.702 31.700 0.004 0.000 0.726 4 D N -0.762 119.586 120.400 -0.087 0.000 2.687 4 D HA 0.444 5.070 4.640 -0.022 0.000 0.264 4 D C 0.318 176.561 176.300 -0.096 0.000 1.091 4 D CA -0.730 53.224 54.000 -0.076 0.000 1.123 4 D CB 0.968 41.731 40.800 -0.061 0.000 1.407 4 D HN -0.004 nan 8.370 nan 0.000 0.591 5 E N -0.738 119.421 120.200 -0.069 0.000 2.489 5 E HA 0.072 4.409 4.350 -0.022 0.000 0.193 5 E C -0.011 176.554 176.600 -0.059 0.000 1.057 5 E CA 0.208 56.569 56.400 -0.064 0.000 0.866 5 E CB -0.215 29.456 29.700 -0.047 0.000 0.916 5 E HN 0.429 nan 8.360 nan 0.000 0.500 6 T N 5.231 119.752 114.554 -0.055 0.000 2.765 6 T HA 0.088 4.425 4.350 -0.022 0.000 0.284 6 T C -2.221 172.510 174.700 0.052 0.000 0.946 6 T CA -0.867 61.227 62.100 -0.010 0.000 1.185 6 T CB 0.601 69.476 68.868 0.012 0.000 0.887 6 T HN 0.067 nan 8.240 nan 0.000 0.532 7 P HA 0.118 nan 4.420 nan 0.000 0.274 7 P C 0.942 178.264 177.300 0.037 0.000 1.231 7 P CA -0.505 62.586 63.100 -0.015 0.000 0.790 7 P CB 0.789 32.381 31.700 -0.180 0.000 0.951 8 M N 2.233 121.831 119.600 -0.003 0.000 2.159 8 M HA -0.073 4.394 4.480 -0.022 0.000 0.263 8 M C 0.119 176.404 176.300 -0.025 0.000 1.063 8 M CA 1.969 57.169 55.300 -0.165 0.000 1.110 8 M CB -0.174 32.273 32.600 -0.255 0.000 1.374 8 M HN 0.408 nan 8.290 nan 0.000 0.411 9 F N -2.533 117.347 119.950 -0.117 0.000 2.650 9 F HA 0.489 5.003 4.527 -0.022 0.000 0.320 9 F C -0.710 175.094 175.800 0.008 0.000 1.091 9 F CA -1.948 56.002 58.000 -0.082 0.000 0.962 9 F CB 0.112 39.046 39.000 -0.110 0.000 1.363 9 F HN -0.253 nan 8.300 nan 0.000 0.482 10 D N 2.120 122.624 120.400 0.174 0.000 2.363 10 D HA 0.259 4.885 4.640 -0.022 0.000 0.263 10 D C -1.832 174.494 176.300 0.044 0.000 1.258 10 D CA -2.091 51.950 54.000 0.068 0.000 0.907 10 D CB 1.092 41.954 40.800 0.103 0.000 1.107 10 D HN 0.209 nan 8.370 nan 0.000 0.495 11 P HA -0.120 nan 4.420 nan 0.000 0.224 11 P C 0.971 178.271 177.300 0.001 0.000 1.142 11 P CA 0.758 63.794 63.100 -0.107 0.000 0.778 11 P CB 0.215 31.836 31.700 -0.131 0.000 0.764 12 S N -0.637 115.080 115.700 0.027 0.000 2.399 12 S HA -0.113 4.344 4.470 -0.022 0.000 0.231 12 S C 1.758 176.402 174.600 0.074 0.000 1.022 12 S CA 0.944 59.167 58.200 0.038 0.000 0.983 12 S CB -1.019 62.204 63.200 0.038 0.000 0.803 12 S HN 0.205 nan 8.310 nan 0.000 0.480 13 L N 0.712 122.020 121.223 0.142 0.000 2.131 13 L HA -0.093 4.234 4.340 -0.022 0.000 0.210 13 L C 2.141 179.095 176.870 0.141 0.000 1.092 13 L CA 1.022 55.962 54.840 0.166 0.000 0.759 13 L CB -0.419 41.809 42.059 0.283 0.000 0.903 13 L HN 0.318 nan 8.230 nan 0.000 0.435 14 L N -0.343 120.980 121.223 0.165 0.000 2.127 14 L HA -0.147 4.180 4.340 -0.022 0.000 0.203 14 L C 2.490 179.384 176.870 0.040 0.000 1.080 14 L CA 1.000 55.912 54.840 0.120 0.000 0.768 14 L CB -0.310 41.826 42.059 0.129 0.000 0.924 14 L HN 0.264 nan 8.230 nan 0.000 0.444 15 K N 0.102 120.509 120.400 0.011 0.000 2.439 15 K HA -0.094 4.212 4.320 -0.022 0.000 0.197 15 K C 1.236 177.832 176.600 -0.006 0.000 1.041 15 K CA 1.102 57.371 56.287 -0.031 0.000 0.970 15 K CB -0.082 32.387 32.500 -0.052 0.000 0.773 15 K HN 0.250 nan 8.250 nan 0.000 0.479 16 E N 0.839 121.053 120.200 0.023 0.000 2.476 16 E HA 0.097 4.434 4.350 -0.022 0.000 0.196 16 E C -0.751 175.876 176.600 0.045 0.000 1.029 16 E CA -0.320 56.099 56.400 0.030 0.000 0.896 16 E CB 0.809 30.527 29.700 0.030 0.000 1.012 16 E HN 0.006 nan 8.360 nan 0.000 0.475 17 V N 2.290 122.240 119.914 0.060 0.000 2.572 17 V HA -0.046 4.061 4.120 -0.022 0.000 0.291 17 V C 0.246 176.419 176.094 0.132 0.000 1.039 17 V CA -0.059 62.295 62.300 0.089 0.000 1.055 17 V CB 0.922 32.817 31.823 0.121 0.000 0.969 17 V HN 0.114 nan 8.190 nan 0.000 0.482 18 D N 4.937 125.402 120.400 0.108 0.000 2.416 18 D HA -0.030 4.597 4.640 -0.022 0.000 0.240 18 D C 0.703 177.102 176.300 0.165 0.000 1.250 18 D CA 0.055 54.123 54.000 0.113 0.000 0.967 18 D CB 0.142 40.973 40.800 0.051 0.000 1.059 18 D HN 0.719 nan 8.370 nan 0.000 0.512 19 W N 3.060 124.362 121.300 0.002 0.000 2.465 19 W HA -0.208 4.447 4.660 -0.010 0.000 0.268 19 W C 1.706 178.240 176.519 0.025 0.000 1.242 19 W CA 1.123 58.474 57.345 0.011 0.000 1.248 19 W CB 0.175 29.633 29.460 -0.003 0.000 1.118 19 W HN 0.469 nan 8.180 nan 0.000 0.587 20 S N 0.223 115.956 115.700 0.055 0.000 2.440 20 S HA -0.269 4.187 4.470 -0.022 0.000 0.238 20 S C 1.390 175.917 174.600 -0.121 0.000 1.010 20 S CA 1.326 59.505 58.200 -0.034 0.000 0.972 20 S CB -0.615 62.593 63.200 0.013 0.000 0.774 20 S HN 0.496 nan 8.310 nan 0.000 0.501 21 Q N 0.990 120.711 119.800 -0.131 0.000 2.403 21 Q HA 0.202 4.528 4.340 -0.022 0.000 0.203 21 Q C 0.068 175.935 176.000 -0.221 0.000 0.932 21 Q CA -0.170 55.551 55.803 -0.137 0.000 0.945 21 Q CB -0.257 28.432 28.738 -0.081 0.000 1.045 21 Q HN 0.689 nan 8.270 nan 0.000 0.511 22 N N 1.295 119.745 118.700 -0.417 0.000 2.497 22 N HA -0.042 4.685 4.740 -0.022 0.000 0.268 22 N C 0.383 175.710 175.510 -0.306 0.000 1.171 22 N CA 0.497 53.233 53.050 -0.523 0.000 0.948 22 N CB 0.924 38.644 38.487 -1.278 0.000 1.069 22 N HN -0.004 nan 8.380 nan 0.000 0.460 23 T N 0.219 114.654 114.554 -0.199 0.000 3.174 23 T HA 0.525 4.861 4.350 -0.022 0.000 0.269 23 T C 0.267 174.832 174.700 -0.225 0.000 1.017 23 T CA -0.457 61.537 62.100 -0.178 0.000 0.899 23 T CB -0.083 68.696 68.868 -0.147 0.000 1.077 23 T HN 0.499 nan 8.240 nan 0.000 0.552 24 A N 0.864 123.539 122.820 -0.242 0.000 2.337 24 A HA 0.694 5.000 4.320 -0.022 0.000 0.331 24 A C 0.152 177.526 177.584 -0.349 0.000 1.137 24 A CA -0.664 51.130 52.037 -0.405 0.000 0.807 24 A CB 0.918 19.571 19.000 -0.578 0.000 1.250 24 A HN 0.238 nan 8.150 nan 0.000 0.468 25 T N 2.334 116.650 114.554 -0.396 0.000 2.727 25 T HA 0.397 4.733 4.350 -0.022 0.000 0.295 25 T C -0.814 173.679 174.700 -0.345 0.000 0.915 25 T CA 0.927 62.874 62.100 -0.253 0.000 1.066 25 T CB -0.913 67.847 68.868 -0.180 0.000 0.891 25 T HN 0.316 nan 8.240 nan 0.000 0.516 26 F N 2.101 122.084 119.950 0.055 0.000 2.421 26 F HA 0.523 5.034 4.527 -0.026 0.000 0.337 26 F C 0.867 176.718 175.800 0.085 0.000 1.105 26 F CA -0.550 57.517 58.000 0.112 0.000 1.049 26 F CB 1.754 40.882 39.000 0.213 0.000 1.139 26 F HN 0.390 nan 8.300 nan 0.000 0.479 27 S N 5.094 120.959 115.700 0.275 0.000 2.382 27 S HA 0.329 4.786 4.470 -0.022 0.000 0.228 27 S C -2.753 171.931 174.600 0.141 0.000 0.996 27 S CA -1.122 57.172 58.200 0.157 0.000 1.094 27 S CB 0.329 63.579 63.200 0.083 0.000 1.209 27 S HN 0.391 nan 8.310 nan 0.000 0.420 28 P HA 0.316 nan 4.420 nan 0.000 0.272 28 P C -0.293 177.116 177.300 0.182 0.000 1.223 28 P CA -0.439 62.735 63.100 0.123 0.000 0.784 28 P CB 0.513 32.260 31.700 0.079 0.000 0.923 29 A N 3.455 126.377 122.820 0.170 0.000 2.507 29 A HA 0.261 4.568 4.320 -0.022 0.000 0.281 29 A C 0.969 178.615 177.584 0.104 0.000 1.154 29 A CA -0.259 51.905 52.037 0.213 0.000 0.828 29 A CB -1.431 17.680 19.000 0.186 0.000 1.069 29 A HN 0.559 nan 8.150 nan 0.000 0.522 30 I N 0.454 121.031 120.570 0.012 0.000 3.204 30 I HA 0.893 5.050 4.170 -0.022 0.000 0.313 30 I C 0.285 176.132 176.117 -0.451 0.000 1.082 30 I CA -0.465 60.723 61.300 -0.187 0.000 1.033 30 I CB 1.989 39.875 38.000 -0.190 0.000 1.304 30 I HN 0.575 nan 8.210 nan 0.000 0.536 31 S N 0.271 115.588 115.700 -0.638 0.000 2.643 31 S HA 0.559 5.016 4.470 -0.022 0.000 0.270 31 S C -2.559 171.489 174.600 -0.920 0.000 1.166 31 S CA -1.011 56.416 58.200 -1.289 0.000 0.815 31 S CB 1.447 63.975 63.200 -1.120 0.000 1.139 31 S HN 0.477 nan 8.310 nan 0.000 0.472 32 P HA -0.038 nan 4.420 nan 0.000 0.215 32 P C 1.365 178.432 177.300 -0.390 0.000 1.153 32 P CA 2.031 64.834 63.100 -0.494 0.000 0.853 32 P CB -0.394 31.090 31.700 -0.361 0.000 0.788 33 T N -2.248 112.023 114.554 -0.471 0.000 2.788 33 T HA -0.140 4.197 4.350 -0.022 0.000 0.268 33 T C 0.429 174.722 174.700 -0.678 0.000 1.044 33 T CA 1.431 63.196 62.100 -0.559 0.000 1.139 33 T CB -0.812 67.646 68.868 -0.682 0.000 0.867 33 T HN 0.374 nan 8.240 nan 0.000 0.454 34 H N 0.091 119.016 119.070 -0.241 0.000 2.423 34 H HA 0.283 4.826 4.556 -0.023 0.000 0.237 34 H C -2.116 173.090 175.328 -0.204 0.000 1.391 34 H CA -1.826 54.112 56.048 -0.184 0.000 1.453 34 H CB 1.240 30.909 29.762 -0.155 0.000 1.484 34 H HN 0.098 nan 8.280 nan 0.000 0.505 35 P HA -0.012 nan 4.420 nan 0.000 0.220 35 P C 0.551 177.826 177.300 -0.042 0.000 1.148 35 P CA 1.160 64.198 63.100 -0.104 0.000 0.803 35 P CB 0.649 32.304 31.700 -0.076 0.000 0.782 36 G N -1.025 107.769 108.800 -0.010 0.000 2.333 36 G HA2 -0.028 3.918 3.960 -0.022 0.000 0.330 36 G HA3 -0.028 3.918 3.960 -0.022 0.000 0.330 36 G C -1.591 173.315 174.900 0.009 0.000 1.465 36 G CA -0.932 44.171 45.100 0.006 0.000 0.996 36 G HN 0.033 nan 8.290 nan 0.000 0.655 37 E N -0.110 120.095 120.200 0.009 0.000 2.652 37 E HA 0.368 4.705 4.350 -0.022 0.000 0.255 37 E C 1.494 178.099 176.600 0.008 0.000 0.952 37 E CA 1.785 58.190 56.400 0.007 0.000 0.947 37 E CB -0.055 29.648 29.700 0.005 0.000 0.912 37 E HN 2.332 nan 8.360 nan 0.000 0.489 38 G N 3.822 112.626 108.800 0.007 0.000 2.153 38 G HA2 -0.274 3.672 3.960 -0.022 0.000 0.252 38 G HA3 -0.274 3.672 3.960 -0.022 0.000 0.252 38 G C -0.090 174.812 174.900 0.003 0.000 0.994 38 G CA 0.429 45.532 45.100 0.005 0.000 0.698 38 G HN 0.437 nan 8.290 nan 0.000 0.521 39 L N -0.472 120.752 121.223 0.001 0.000 2.346 39 L HA 0.795 5.122 4.340 -0.022 0.000 0.274 39 L C -0.091 176.769 176.870 -0.017 0.000 1.007 39 L CA -1.346 53.492 54.840 -0.003 0.000 0.818 39 L CB 2.390 44.448 42.059 -0.001 0.000 1.284 39 L HN -0.080 nan 8.230 nan 0.000 0.424 40 V N 3.499 123.401 119.914 -0.020 0.000 2.525 40 V HA 0.345 4.452 4.120 -0.022 0.000 0.299 40 V C -0.514 175.560 176.094 -0.033 0.000 1.034 40 V CA -0.464 61.813 62.300 -0.037 0.000 0.863 40 V CB 2.273 34.075 31.823 -0.035 0.000 0.999 40 V HN 0.484 nan 8.190 nan 0.000 0.423 41 L N 7.690 128.883 121.223 -0.050 0.000 2.265 41 L HA 0.747 5.074 4.340 -0.022 0.000 0.288 41 L C 0.177 177.027 176.870 -0.034 0.000 1.058 41 L CA 0.376 55.197 54.840 -0.032 0.000 0.809 41 L CB 0.186 42.215 42.059 -0.050 0.000 1.179 41 L HN 0.863 nan 8.230 nan 0.000 0.429 42 R N 3.404 123.892 120.500 -0.019 0.000 2.766 42 R HA 0.716 5.043 4.340 -0.022 0.000 0.270 42 R C -3.001 173.254 176.300 -0.075 0.000 1.035 42 R CA -1.996 54.064 56.100 -0.066 0.000 0.911 42 R CB 0.512 30.758 30.300 -0.090 0.000 1.243 42 R HN 0.186 nan 8.270 nan 0.000 0.460 43 P HA 0.079 nan 4.420 nan 0.000 0.274 43 P C -0.736 176.490 177.300 -0.123 0.000 1.246 43 P CA -0.627 62.270 63.100 -0.338 0.000 0.795 43 P CB 0.416 31.521 31.700 -0.991 0.000 1.006 44 L N 2.710 123.923 121.223 -0.017 0.000 2.461 44 L HA 0.245 4.572 4.340 -0.022 0.000 0.272 44 L C -0.027 176.951 176.870 0.180 0.000 1.197 44 L CA 0.466 55.309 54.840 0.005 0.000 0.836 44 L CB -0.322 41.716 42.059 -0.035 0.000 1.105 44 L HN 0.644 nan 8.230 nan 0.000 0.477 45 C N 0.725 120.061 119.300 0.060 0.000 3.235 45 C HA 0.649 5.096 4.460 -0.022 0.000 0.351 45 C C 1.707 176.466 174.990 -0.385 0.000 1.520 45 C CA 0.152 59.111 59.018 -0.097 0.000 1.474 45 C CB 1.036 28.725 27.740 -0.084 0.000 2.019 45 C HN 0.919 nan 8.230 nan 0.000 0.446 46 T N -0.734 113.448 114.554 -0.620 0.000 2.904 46 T HA 0.009 4.345 4.350 -0.022 0.000 0.267 46 T C 1.808 176.512 174.700 0.006 0.000 1.059 46 T CA 1.523 63.439 62.100 -0.307 0.000 1.137 46 T CB -0.741 67.891 68.868 -0.393 0.000 0.879 46 T HN 1.292 nan 8.240 nan 0.000 0.467 47 A N 2.100 124.878 122.820 -0.071 0.000 2.125 47 A HA -0.084 4.222 4.320 -0.022 0.000 0.219 47 A C 2.036 179.593 177.584 -0.045 0.000 1.156 47 A CA 1.323 53.333 52.037 -0.045 0.000 0.671 47 A CB -0.662 18.309 19.000 -0.049 0.000 0.794 47 A HN 0.418 nan 8.150 nan 0.000 0.459 48 D N -0.383 119.987 120.400 -0.050 0.000 2.310 48 D HA -0.118 4.509 4.640 -0.022 0.000 0.212 48 D C 1.735 177.988 176.300 -0.078 0.000 0.965 48 D CA 0.845 54.808 54.000 -0.062 0.000 0.879 48 D CB -0.209 40.519 40.800 -0.120 0.000 0.921 48 D HN 0.442 nan 8.370 nan 0.000 0.510 49 L N 1.670 122.767 121.223 -0.210 0.000 1.997 49 L HA -0.245 4.082 4.340 -0.022 0.000 0.216 49 L C 0.947 177.771 176.870 -0.078 0.000 1.074 49 L CA 1.915 56.564 54.840 -0.318 0.000 0.763 49 L CB -0.711 41.089 42.059 -0.433 0.000 0.890 49 L HN -0.029 nan 8.230 nan 0.000 0.434 50 N N -0.866 117.801 118.700 -0.054 0.000 2.434 50 N HA 0.037 4.764 4.740 -0.022 0.000 0.196 50 N C 0.340 175.851 175.510 0.001 0.000 1.183 50 N CA -0.021 53.017 53.050 -0.019 0.000 0.849 50 N CB 0.014 38.488 38.487 -0.021 0.000 0.992 50 N HN 0.356 nan 8.380 nan 0.000 0.460 51 R N 0.252 120.762 120.500 0.016 0.000 2.652 51 R HA 0.166 4.493 4.340 -0.022 0.000 0.372 51 R C 0.438 176.774 176.300 0.061 0.000 1.104 51 R CA -0.156 55.962 56.100 0.030 0.000 1.072 51 R CB 0.710 31.022 30.300 0.018 0.000 1.367 51 R HN 0.141 nan 8.270 nan 0.000 0.577 52 G N 1.596 110.437 108.800 0.068 0.000 2.273 52 G HA2 -0.335 3.611 3.960 -0.022 0.000 0.280 52 G HA3 -0.335 3.611 3.960 -0.022 0.000 0.280 52 G C 0.330 175.290 174.900 0.099 0.000 1.047 52 G CA 0.368 45.513 45.100 0.074 0.000 0.869 52 G HN 0.486 nan 8.290 nan 0.000 0.502 53 F N -0.032 119.883 119.950 -0.058 0.000 2.163 53 F HA 0.248 4.762 4.527 -0.023 0.000 0.297 53 F C 2.132 177.805 175.800 -0.210 0.000 1.094 53 F CA 1.474 59.381 58.000 -0.154 0.000 1.290 53 F CB -0.242 38.605 39.000 -0.254 0.000 1.017 53 F HN 0.169 nan 8.300 nan 0.000 0.483 54 F N 0.692 120.506 119.950 -0.226 0.000 2.325 54 F HA 0.019 4.533 4.527 -0.021 0.000 0.299 54 F C 2.372 178.055 175.800 -0.194 0.000 1.090 54 F CA 1.085 58.906 58.000 -0.299 0.000 1.392 54 F CB -0.666 38.237 39.000 -0.162 0.000 1.053 54 F HN -0.150 nan 8.300 nan 0.000 0.521 55 K N 0.003 120.429 120.400 0.043 0.000 2.283 55 K HA -0.086 4.221 4.320 -0.022 0.000 0.202 55 K C 1.796 178.379 176.600 -0.028 0.000 1.048 55 K CA 0.727 57.023 56.287 0.015 0.000 0.948 55 K CB -0.007 32.508 32.500 0.026 0.000 0.742 55 K HN 0.131 nan 8.250 nan 0.000 0.458 56 V N 0.742 120.606 119.914 -0.083 0.000 2.500 56 V HA -0.126 3.980 4.120 -0.022 0.000 0.243 56 V C 2.045 178.058 176.094 -0.135 0.000 1.039 56 V CA 0.895 63.144 62.300 -0.085 0.000 1.053 56 V CB -0.134 31.661 31.823 -0.047 0.000 0.695 56 V HN 0.247 nan 8.190 nan 0.000 0.463 57 L N 0.650 121.704 121.223 -0.282 0.000 1.976 57 L HA -0.082 4.244 4.340 -0.022 0.000 0.209 57 L C 2.671 179.487 176.870 -0.090 0.000 1.071 57 L CA 1.991 56.686 54.840 -0.242 0.000 0.746 57 L CB -1.188 40.607 42.059 -0.440 0.000 0.890 57 L HN 0.475 nan 8.230 nan 0.000 0.432 58 G N -1.120 107.654 108.800 -0.044 0.000 2.499 58 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.221 58 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.221 58 G C 1.442 176.338 174.900 -0.006 0.000 1.109 58 G CA 0.504 45.606 45.100 0.003 0.000 0.749 58 G HN 0.445 nan 8.290 nan 0.000 0.568 59 Q N -0.910 118.879 119.800 -0.018 0.000 2.096 59 Q HA -0.060 4.266 4.340 -0.022 0.000 0.204 59 Q C 2.503 178.497 176.000 -0.009 0.000 0.982 59 Q CA 1.067 56.862 55.803 -0.012 0.000 0.850 59 Q CB -0.201 28.528 28.738 -0.014 0.000 0.901 59 Q HN 0.476 nan 8.270 nan 0.000 0.422 60 L N -0.507 120.708 121.223 -0.013 0.000 2.093 60 L HA -0.020 4.306 4.340 -0.022 0.000 0.208 60 L C 0.625 177.497 176.870 0.003 0.000 1.085 60 L CA 1.276 56.112 54.840 -0.006 0.000 0.755 60 L CB 0.538 42.593 42.059 -0.007 0.000 0.904 60 L HN 0.027 nan 8.230 nan 0.000 0.435 61 T N -0.674 113.884 114.554 0.006 0.000 3.933 61 T HA 0.190 4.526 4.350 -0.022 0.000 0.379 61 T C -1.475 173.237 174.700 0.020 0.000 1.232 61 T CA -0.832 61.276 62.100 0.015 0.000 1.122 61 T CB 0.428 69.309 68.868 0.022 0.000 1.239 61 T HN 0.190 nan 8.240 nan 0.000 0.475 62 E N 3.118 123.328 120.200 0.016 0.000 2.311 62 E HA 0.269 4.606 4.350 -0.022 0.000 0.247 62 E C 1.004 177.616 176.600 0.020 0.000 1.215 62 E CA -0.229 56.180 56.400 0.015 0.000 0.957 62 E CB -0.533 29.172 29.700 0.008 0.000 1.020 62 E HN 0.636 nan 8.360 nan 0.000 0.461 63 T N 0.424 114.995 114.554 0.028 0.000 2.701 63 T HA 0.423 4.759 4.350 -0.022 0.000 0.303 63 T C 0.779 175.474 174.700 -0.008 0.000 1.030 63 T CA -0.396 61.719 62.100 0.026 0.000 1.010 63 T CB 0.987 69.889 68.868 0.057 0.000 1.007 63 T HN 0.484 nan 8.240 nan 0.000 0.532 64 G N -0.358 108.429 108.800 -0.022 0.000 2.389 64 G HA2 0.471 4.417 3.960 -0.022 0.000 0.317 64 G HA3 0.471 4.417 3.960 -0.022 0.000 0.317 64 G C 0.077 174.918 174.900 -0.099 0.000 1.137 64 G CA -0.650 44.424 45.100 -0.044 0.000 0.870 64 G HN 1.367 nan 8.290 nan 0.000 0.496 65 V N 2.782 122.633 119.914 -0.104 0.000 2.938 65 V HA -0.064 4.043 4.120 -0.022 0.000 0.284 65 V C 0.285 176.268 176.094 -0.185 0.000 1.027 65 V CA 0.284 62.495 62.300 -0.149 0.000 1.208 65 V CB -0.793 30.971 31.823 -0.097 0.000 0.806 65 V HN 0.412 nan 8.190 nan 0.000 0.445 66 V N 8.219 127.931 119.914 -0.337 0.000 2.488 66 V HA 0.316 4.423 4.120 -0.022 0.000 0.277 66 V C 0.829 176.784 176.094 -0.231 0.000 1.046 66 V CA 0.407 62.518 62.300 -0.315 0.000 0.986 66 V CB 1.437 32.910 31.823 -0.583 0.000 0.989 66 V HN 1.163 nan 8.190 nan 0.000 0.475 67 S N 5.636 121.280 115.700 -0.094 0.000 2.576 67 S HA 0.271 4.727 4.470 -0.022 0.000 0.276 67 S C -1.651 172.959 174.600 0.017 0.000 1.339 67 S CA -1.019 57.155 58.200 -0.044 0.000 1.039 67 S CB 1.008 64.201 63.200 -0.013 0.000 0.902 67 S HN 0.533 nan 8.310 nan 0.000 0.516 68 P HA -0.184 nan 4.420 nan 0.000 0.217 68 P C 1.526 178.922 177.300 0.159 0.000 1.158 68 P CA 1.363 64.522 63.100 0.098 0.000 0.887 68 P CB 0.045 31.773 31.700 0.046 0.000 0.792 69 E N -0.547 119.709 120.200 0.094 0.000 2.038 69 E HA -0.248 4.088 4.350 -0.022 0.000 0.195 69 E C 2.105 178.766 176.600 0.102 0.000 1.000 69 E CA 1.334 57.783 56.400 0.081 0.000 0.803 69 E CB -0.717 29.010 29.700 0.045 0.000 0.750 69 E HN 0.233 nan 8.360 nan 0.000 0.448 70 Q N 0.327 120.189 119.800 0.103 0.000 2.096 70 Q HA -0.176 4.151 4.340 -0.022 0.000 0.204 70 Q C 1.958 178.075 176.000 0.196 0.000 0.982 70 Q CA 1.371 57.242 55.803 0.113 0.000 0.850 70 Q CB -0.612 28.176 28.738 0.083 0.000 0.901 70 Q HN 0.259 nan 8.270 nan 0.000 0.422 71 F N -0.180 119.836 119.950 0.111 0.000 2.102 71 F HA -0.133 4.380 4.527 -0.023 0.000 0.298 71 F C 1.873 177.787 175.800 0.191 0.000 1.105 71 F CA 1.782 59.908 58.000 0.210 0.000 1.239 71 F CB -0.235 38.917 39.000 0.254 0.000 0.991 71 F HN 0.134 nan 8.300 nan 0.000 0.474 72 M N -0.111 119.551 119.600 0.103 0.000 2.229 72 M HA -0.160 4.306 4.480 -0.022 0.000 0.264 72 M C 2.264 178.580 176.300 0.025 0.000 1.063 72 M CA 1.327 56.620 55.300 -0.013 0.000 1.114 72 M CB -0.377 32.248 32.600 0.040 0.000 1.387 72 M HN 0.008 nan 8.290 nan 0.000 0.420 73 K N -0.095 120.331 120.400 0.042 0.000 2.001 73 K HA -0.106 4.201 4.320 -0.022 0.000 0.208 73 K C 2.011 178.626 176.600 0.024 0.000 1.048 73 K CA 1.720 58.027 56.287 0.033 0.000 0.932 73 K CB -0.074 32.441 32.500 0.024 0.000 0.715 73 K HN 0.222 nan 8.250 nan 0.000 0.437 74 S N 0.987 116.697 115.700 0.016 0.000 2.359 74 S HA -0.196 4.261 4.470 -0.022 0.000 0.223 74 S C 1.666 176.214 174.600 -0.087 0.000 1.039 74 S CA 1.693 59.886 58.200 -0.012 0.000 1.042 74 S CB -0.583 62.639 63.200 0.037 0.000 0.915 74 S HN 0.365 nan 8.310 nan 0.000 0.439 75 F N 2.514 122.281 119.950 -0.305 0.000 2.065 75 F HA -0.200 4.314 4.527 -0.022 0.000 0.298 75 F C 2.491 178.161 175.800 -0.218 0.000 1.112 75 F CA 1.733 59.514 58.000 -0.365 0.000 1.212 75 F CB -0.167 38.483 39.000 -0.583 0.000 0.975 75 F HN 0.074 nan 8.300 nan 0.000 0.476 76 E N -0.704 119.539 120.200 0.073 0.000 2.072 76 E HA -0.251 4.086 4.350 -0.022 0.000 0.191 76 E C 2.050 178.628 176.600 -0.037 0.000 0.985 76 E CA 1.594 58.021 56.400 0.045 0.000 0.801 76 E CB -0.951 28.798 29.700 0.082 0.000 0.750 76 E HN 0.607 nan 8.360 nan 0.000 0.452 77 H N 0.532 119.530 119.070 -0.120 0.000 2.319 77 H HA -0.021 4.522 4.556 -0.022 0.000 0.299 77 H C 2.102 177.306 175.328 -0.206 0.000 1.092 77 H CA 2.120 58.089 56.048 -0.131 0.000 1.302 77 H CB -0.165 29.525 29.762 -0.120 0.000 1.373 77 H HN 0.034 nan 8.280 nan 0.000 0.497 78 M N -0.070 119.270 119.600 -0.433 0.000 2.159 78 M HA -0.158 4.309 4.480 -0.022 0.000 0.263 78 M C 2.459 178.519 176.300 -0.400 0.000 1.063 78 M CA 1.789 56.704 55.300 -0.641 0.000 1.110 78 M CB -0.122 32.020 32.600 -0.764 0.000 1.374 78 M HN 0.280 nan 8.290 nan 0.000 0.411 79 K N 1.476 121.630 120.400 -0.410 0.000 2.007 79 K HA -0.152 4.155 4.320 -0.022 0.000 0.206 79 K C 1.748 178.232 176.600 -0.193 0.000 1.047 79 K CA 1.346 57.427 56.287 -0.343 0.000 0.937 79 K CB 0.009 32.312 32.500 -0.330 0.000 0.718 79 K HN 0.325 nan 8.250 nan 0.000 0.438 80 K N 0.499 120.808 120.400 -0.151 0.000 2.444 80 K HA 0.037 4.343 4.320 -0.022 0.000 0.193 80 K C 1.571 178.107 176.600 -0.106 0.000 1.024 80 K CA 0.775 57.006 56.287 -0.094 0.000 1.077 80 K CB 0.505 32.977 32.500 -0.046 0.000 0.833 80 K HN 0.093 nan 8.250 nan 0.000 0.517 81 S N 0.837 116.438 115.700 -0.165 0.000 2.371 81 S HA 0.020 4.477 4.470 -0.022 0.000 0.224 81 S C 1.761 176.326 174.600 -0.058 0.000 1.029 81 S CA 1.012 59.135 58.200 -0.128 0.000 0.978 81 S CB -0.648 62.467 63.200 -0.142 0.000 0.833 81 S HN 0.632 nan 8.310 nan 0.000 0.466 82 G N 0.667 109.419 108.800 -0.081 0.000 2.176 82 G HA2 -0.184 3.763 3.960 -0.022 0.000 0.253 82 G HA3 -0.184 3.763 3.960 -0.022 0.000 0.253 82 G C 0.311 175.159 174.900 -0.086 0.000 0.979 82 G CA 0.443 45.495 45.100 -0.081 0.000 0.641 82 G HN 0.551 nan 8.290 nan 0.000 0.530 83 D N -0.828 119.538 120.400 -0.057 0.000 2.433 83 D HA 0.259 4.886 4.640 -0.022 0.000 0.211 83 D C 0.026 176.155 176.300 -0.286 0.000 1.114 83 D CA 0.156 54.108 54.000 -0.081 0.000 0.837 83 D CB 0.333 41.075 40.800 -0.097 0.000 0.984 83 D HN 0.496 nan 8.370 nan 0.000 0.505 84 Y N -0.120 119.982 120.300 -0.330 0.000 2.364 84 Y HA 0.328 4.865 4.550 -0.021 0.000 0.340 84 Y C -0.567 174.985 175.900 -0.580 0.000 0.975 84 Y CA -0.968 56.966 58.100 -0.277 0.000 1.089 84 Y CB 1.282 39.610 38.460 -0.221 0.000 1.192 84 Y HN -0.199 nan 8.280 nan 0.000 0.454 85 Y N 2.318 122.523 120.300 -0.159 0.000 2.837 85 Y HA 0.378 4.917 4.550 -0.019 0.000 0.356 85 Y C -0.488 175.383 175.900 -0.048 0.000 1.035 85 Y CA -0.967 56.870 58.100 -0.438 0.000 1.165 85 Y CB 0.754 38.727 38.460 -0.812 0.000 1.147 85 Y HN 0.287 nan 8.280 nan 0.000 0.628 86 V N 2.673 122.728 119.914 0.236 0.000 2.387 86 V HA 0.157 4.263 4.120 -0.022 0.000 0.260 86 V C 0.303 176.587 176.094 0.317 0.000 1.054 86 V CA 0.093 62.535 62.300 0.237 0.000 0.967 86 V CB 0.282 32.189 31.823 0.140 0.000 1.036 86 V HN 0.598 nan 8.190 nan 0.000 0.481 87 T N 5.014 119.735 114.554 0.278 0.000 2.859 87 T HA 0.706 5.043 4.350 -0.022 0.000 0.281 87 T C -0.239 174.561 174.700 0.167 0.000 1.005 87 T CA -0.504 61.750 62.100 0.258 0.000 1.025 87 T CB 1.839 70.868 68.868 0.269 0.000 0.977 87 T HN 0.651 nan 8.240 nan 0.000 0.458 88 V N -0.191 119.790 119.914 0.112 0.000 2.962 88 V HA 0.864 4.971 4.120 -0.022 0.000 0.313 88 V C -0.747 175.387 176.094 0.067 0.000 1.099 88 V CA -0.997 61.361 62.300 0.096 0.000 0.971 88 V CB 1.829 33.682 31.823 0.051 0.000 1.028 88 V HN 0.624 nan 8.190 nan 0.000 0.430 89 V N 2.664 122.621 119.914 0.073 0.000 2.398 89 V HA 0.524 4.631 4.120 -0.022 0.000 0.286 89 V C 0.014 176.135 176.094 0.043 0.000 1.026 89 V CA -0.231 62.097 62.300 0.047 0.000 0.868 89 V CB 1.353 33.206 31.823 0.050 0.000 0.982 89 V HN 1.073 nan 8.190 nan 0.000 0.443 90 E N 3.002 123.216 120.200 0.023 0.000 2.171 90 E HA 0.245 4.582 4.350 -0.022 0.000 0.271 90 E C -1.208 175.401 176.600 0.015 0.000 0.916 90 E CA -0.700 55.711 56.400 0.019 0.000 0.774 90 E CB 1.405 31.108 29.700 0.005 0.000 1.128 90 E HN 0.679 nan 8.360 nan 0.000 0.403 91 D N 4.285 124.697 120.400 0.019 0.000 2.365 91 D HA 0.064 4.690 4.640 -0.022 0.000 0.237 91 D C 0.839 177.145 176.300 0.009 0.000 1.190 91 D CA -0.162 53.847 54.000 0.014 0.000 0.867 91 D CB 1.453 42.264 40.800 0.018 0.000 1.050 91 D HN 0.235 nan 8.370 nan 0.000 0.491 92 V N 3.396 123.313 119.914 0.004 0.000 2.515 92 V HA -0.210 3.897 4.120 -0.022 0.000 0.250 92 V C 2.589 178.684 176.094 0.001 0.000 1.058 92 V CA 2.145 64.445 62.300 -0.000 0.000 1.064 92 V CB -0.802 31.019 31.823 -0.004 0.000 0.675 92 V HN 0.729 nan 8.190 nan 0.000 0.461 93 T N -0.233 114.323 114.554 0.003 0.000 2.833 93 T HA -0.113 4.223 4.350 -0.022 0.000 0.269 93 T C 1.582 176.285 174.700 0.004 0.000 1.054 93 T CA 1.789 63.891 62.100 0.003 0.000 1.135 93 T CB -0.354 68.517 68.868 0.005 0.000 0.869 93 T HN 0.527 nan 8.240 nan 0.000 0.466 94 L N -1.640 119.587 121.223 0.006 0.000 2.556 94 L HA 0.573 4.899 4.340 -0.022 0.000 0.226 94 L C 1.924 178.798 176.870 0.007 0.000 1.089 94 L CA 0.230 55.075 54.840 0.007 0.000 0.864 94 L CB -1.065 41.000 42.059 0.010 0.000 1.067 94 L HN 0.439 nan 8.230 nan 0.000 0.477 95 G N 0.988 109.792 108.800 0.006 0.000 2.176 95 G HA2 -0.201 3.745 3.960 -0.022 0.000 0.252 95 G HA3 -0.201 3.745 3.960 -0.022 0.000 0.252 95 G C -0.033 174.873 174.900 0.011 0.000 1.024 95 G CA 0.128 45.231 45.100 0.005 0.000 0.755 95 G HN 0.410 nan 8.290 nan 0.000 0.507 96 Q N -0.554 119.256 119.800 0.017 0.000 2.348 96 Q HA 0.585 4.912 4.340 -0.022 0.000 0.271 96 Q C 0.645 176.668 176.000 0.038 0.000 1.067 96 Q CA -0.944 54.876 55.803 0.028 0.000 0.839 96 Q CB 1.598 30.352 28.738 0.027 0.000 1.354 96 Q HN 0.263 nan 8.270 nan 0.000 0.447 97 I N 2.085 122.691 120.570 0.060 0.000 2.529 97 I HA 0.027 4.183 4.170 -0.022 0.000 0.284 97 I C 1.321 177.481 176.117 0.073 0.000 1.082 97 I CA 0.173 61.523 61.300 0.083 0.000 1.406 97 I CB 0.771 38.865 38.000 0.156 0.000 1.405 97 I HN 0.515 nan 8.210 nan 0.000 0.548 98 V N 2.421 122.376 119.914 0.068 0.000 3.432 98 V HA 0.738 4.845 4.120 -0.022 0.000 0.298 98 V C 0.258 176.390 176.094 0.062 0.000 1.464 98 V CA 0.253 62.586 62.300 0.055 0.000 1.046 98 V CB 0.438 32.287 31.823 0.042 0.000 0.887 98 V HN 0.812 nan 8.190 nan 0.000 0.441 99 A N -0.500 122.370 122.820 0.083 0.000 2.599 99 A HA 0.789 5.096 4.320 -0.022 0.000 0.294 99 A C -0.611 177.050 177.584 0.129 0.000 1.055 99 A CA 0.263 52.354 52.037 0.091 0.000 0.683 99 A CB 1.510 20.562 19.000 0.087 0.000 1.278 99 A HN 0.673 nan 8.150 nan 0.000 0.412 100 T N -0.507 114.128 114.554 0.136 0.000 2.932 100 T HA 0.862 5.199 4.350 -0.022 0.000 0.318 100 T C -1.177 173.615 174.700 0.152 0.000 1.265 100 T CA 0.438 62.651 62.100 0.188 0.000 1.036 100 T CB 1.380 70.446 68.868 0.330 0.000 1.209 100 T HN 2.482 nan 8.240 nan 0.000 0.484 101 A N 2.319 125.235 122.820 0.159 0.000 2.589 101 A HA 0.765 5.071 4.320 -0.022 0.000 0.296 101 A C -0.692 176.975 177.584 0.139 0.000 1.062 101 A CA -0.751 51.364 52.037 0.129 0.000 0.686 101 A CB 1.783 20.843 19.000 0.101 0.000 1.282 101 A HN 0.803 nan 8.150 nan 0.000 0.404 102 T N 1.607 116.231 114.554 0.116 0.000 2.824 102 T HA 0.571 4.907 4.350 -0.022 0.000 0.282 102 T C -0.935 173.802 174.700 0.062 0.000 0.993 102 T CA -0.292 61.880 62.100 0.120 0.000 0.967 102 T CB 1.262 70.216 68.868 0.145 0.000 0.960 102 T HN 0.904 nan 8.240 nan 0.000 0.441 103 L N 4.179 125.431 121.223 0.049 0.000 2.305 103 L HA 0.689 5.015 4.340 -0.022 0.000 0.284 103 L C -1.339 175.520 176.870 -0.017 0.000 1.013 103 L CA -0.542 54.288 54.840 -0.017 0.000 0.819 103 L CB 0.523 42.526 42.059 -0.093 0.000 1.227 103 L HN 0.615 nan 8.230 nan 0.000 0.417 104 I N 6.104 126.607 120.570 -0.111 0.000 2.354 104 I HA 0.363 4.520 4.170 -0.022 0.000 0.292 104 I C -0.408 175.576 176.117 -0.222 0.000 0.989 104 I CA -0.453 60.691 61.300 -0.259 0.000 1.188 104 I CB 1.449 39.246 38.000 -0.337 0.000 1.342 104 I HN 0.404 nan 8.210 nan 0.000 0.457 105 I N 5.979 126.418 120.570 -0.218 0.000 2.352 105 I HA 0.223 4.379 4.170 -0.022 0.000 0.290 105 I C 0.364 176.333 176.117 -0.247 0.000 1.036 105 I CA -0.094 61.074 61.300 -0.219 0.000 1.336 105 I CB 0.745 38.651 38.000 -0.157 0.000 1.407 105 I HN 0.679 nan 8.210 nan 0.000 0.497 106 E N 6.200 126.256 120.200 -0.240 0.000 2.204 106 E HA 0.354 4.691 4.350 -0.022 0.000 0.276 106 E C -1.213 175.242 176.600 -0.241 0.000 0.974 106 E CA -0.624 55.677 56.400 -0.165 0.000 0.815 106 E CB 1.081 30.717 29.700 -0.106 0.000 1.119 106 E HN 0.523 nan 8.360 nan 0.000 0.393 107 H N 2.343 121.357 119.070 -0.093 0.000 2.457 107 H HA 0.430 4.974 4.556 -0.021 0.000 0.335 107 H C -0.348 174.870 175.328 -0.184 0.000 1.115 107 H CA -0.533 55.444 56.048 -0.120 0.000 1.219 107 H CB 1.252 30.925 29.762 -0.148 0.000 1.471 107 H HN 0.253 nan 8.280 nan 0.000 0.491 108 K N 1.915 122.275 120.400 -0.067 0.000 2.409 108 K HA 0.260 4.567 4.320 -0.022 0.000 0.252 108 K C -0.400 176.069 176.600 -0.218 0.000 1.036 108 K CA -0.674 55.535 56.287 -0.131 0.000 0.871 108 K CB 1.529 34.067 32.500 0.063 0.000 1.374 108 K HN 0.380 nan 8.250 nan 0.000 0.459 109 F N 0.633 120.625 119.950 0.071 0.000 2.559 109 F HA 0.195 4.709 4.527 -0.022 0.000 0.286 109 F C 1.380 177.180 175.800 -0.001 0.000 1.108 109 F CA -0.398 57.624 58.000 0.036 0.000 1.436 109 F CB -0.045 38.967 39.000 0.021 0.000 1.130 109 F HN 0.443 nan 8.300 nan 0.000 0.584 110 I N -1.109 119.551 120.570 0.149 0.000 2.993 110 I HA -0.019 4.137 4.170 -0.022 0.000 0.286 110 I C 0.441 176.527 176.117 -0.052 0.000 1.215 110 I CA -0.214 61.069 61.300 -0.028 0.000 1.393 110 I CB 0.018 37.973 38.000 -0.075 0.000 1.371 110 I HN 0.319 nan 8.210 nan 0.000 0.602 111 H N 2.369 121.362 119.070 -0.128 0.000 2.748 111 H HA -0.168 4.376 4.556 -0.020 0.000 0.322 111 H C 0.800 176.065 175.328 -0.104 0.000 1.208 111 H CA 0.773 56.701 56.048 -0.199 0.000 1.151 111 H CB -1.609 27.859 29.762 -0.491 0.000 1.505 111 H HN 0.937 nan 8.280 nan 0.000 0.429 112 S N -1.741 113.973 115.700 0.023 0.000 3.698 112 S HA -0.242 4.215 4.470 -0.022 0.000 0.338 112 S C 0.787 175.435 174.600 0.079 0.000 1.089 112 S CA 0.879 59.106 58.200 0.045 0.000 0.991 112 S CB -1.687 61.535 63.200 0.036 0.000 0.909 112 S HN 0.967 nan 8.310 nan 0.000 0.485 113 C N -1.138 118.228 119.300 0.111 0.000 4.424 113 C HA -0.047 4.400 4.460 -0.022 0.000 0.304 113 C C 1.163 176.219 174.990 0.109 0.000 1.344 113 C CA 0.349 59.452 59.018 0.141 0.000 2.033 113 C CB -2.762 25.085 27.740 0.178 0.000 1.264 113 C HN 1.279 nan 8.230 nan 0.000 0.750 114 A N 0.400 123.278 122.820 0.097 0.000 2.257 114 A HA 0.689 4.996 4.320 -0.022 0.000 0.289 114 A C 0.138 177.788 177.584 0.111 0.000 1.095 114 A CA -0.258 51.849 52.037 0.117 0.000 0.836 114 A CB 0.543 19.617 19.000 0.124 0.000 1.111 114 A HN 0.639 nan 8.150 nan 0.000 0.497 115 K N 0.320 120.758 120.400 0.064 0.000 2.206 115 K HA 0.511 4.818 4.320 -0.022 0.000 0.264 115 K C -0.622 175.934 176.600 -0.074 0.000 0.967 115 K CA -0.603 55.610 56.287 -0.123 0.000 0.844 115 K CB 1.665 34.014 32.500 -0.252 0.000 1.099 115 K HN 0.728 nan 8.250 nan 0.000 0.441 116 R N 0.021 120.419 120.500 -0.170 0.000 2.711 116 R HA 0.596 4.923 4.340 -0.022 0.000 0.284 116 R C -0.202 175.942 176.300 -0.259 0.000 0.968 116 R CA -0.761 55.135 56.100 -0.340 0.000 0.924 116 R CB 1.087 31.116 30.300 -0.451 0.000 1.162 116 R HN 0.599 nan 8.270 nan 0.000 0.465 117 G N 1.603 110.250 108.800 -0.255 0.000 2.437 117 G HA2 0.594 4.541 3.960 -0.022 0.000 0.319 117 G HA3 0.594 4.541 3.960 -0.022 0.000 0.319 117 G C -0.819 173.992 174.900 -0.149 0.000 1.158 117 G CA -1.057 43.925 45.100 -0.196 0.000 0.899 117 G HN 0.418 nan 8.290 nan 0.000 0.502 118 R N 0.339 120.764 120.500 -0.125 0.000 2.575 118 R HA 0.377 4.704 4.340 -0.022 0.000 0.293 118 R C -1.401 174.852 176.300 -0.077 0.000 0.983 118 R CA -0.715 55.328 56.100 -0.094 0.000 0.887 118 R CB 2.510 32.759 30.300 -0.085 0.000 1.184 118 R HN 0.325 nan 8.270 nan 0.000 0.445 119 V N 3.424 123.293 119.914 -0.075 0.000 2.364 119 V HA 0.281 4.387 4.120 -0.022 0.000 0.272 119 V C 0.150 176.208 176.094 -0.060 0.000 1.036 119 V CA -0.392 61.872 62.300 -0.061 0.000 0.880 119 V CB 1.258 33.038 31.823 -0.071 0.000 0.991 119 V HN 0.582 nan 8.190 nan 0.000 0.460 120 E N 2.295 122.487 120.200 -0.013 0.000 2.312 120 E HA 0.368 4.705 4.350 -0.022 0.000 0.267 120 E C -0.666 175.959 176.600 0.042 0.000 0.894 120 E CA -0.654 55.751 56.400 0.009 0.000 0.773 120 E CB 1.731 31.454 29.700 0.038 0.000 1.241 120 E HN 0.687 nan 8.360 nan 0.000 0.432 121 D N 0.376 120.800 120.400 0.040 0.000 2.737 121 D HA -0.128 4.498 4.640 -0.022 0.000 0.238 121 D C -0.592 175.747 176.300 0.065 0.000 1.157 121 D CA 0.543 54.577 54.000 0.055 0.000 0.694 121 D CB -1.309 39.540 40.800 0.081 0.000 1.021 121 D HN 0.043 nan 8.370 nan 0.000 0.420 122 V N 0.851 120.800 119.914 0.058 0.000 2.356 122 V HA 0.342 4.449 4.120 -0.022 0.000 0.258 122 V C 0.686 176.813 176.094 0.056 0.000 1.065 122 V CA -0.422 61.922 62.300 0.073 0.000 0.935 122 V CB 1.579 33.460 31.823 0.097 0.000 1.061 122 V HN 0.184 nan 8.190 nan 0.000 0.484 123 V N 6.690 126.635 119.914 0.053 0.000 2.789 123 V HA 0.696 4.803 4.120 -0.022 0.000 0.311 123 V C -0.638 175.481 176.094 0.041 0.000 1.073 123 V CA -0.347 61.972 62.300 0.031 0.000 0.921 123 V CB 2.587 34.413 31.823 0.005 0.000 1.009 123 V HN 0.541 nan 8.190 nan 0.000 0.426 124 V N 4.896 124.828 119.914 0.029 0.000 2.495 124 V HA 0.490 4.597 4.120 -0.022 0.000 0.298 124 V C 0.544 176.650 176.094 0.020 0.000 1.031 124 V CA -0.495 61.826 62.300 0.035 0.000 0.871 124 V CB 1.570 33.419 31.823 0.043 0.000 0.988 124 V HN 1.023 nan 8.190 nan 0.000 0.432 125 S N 2.337 118.051 115.700 0.024 0.000 2.571 125 S HA -0.090 4.367 4.470 -0.022 0.000 0.298 125 S C 1.287 175.894 174.600 0.012 0.000 1.280 125 S CA 0.574 58.784 58.200 0.016 0.000 1.052 125 S CB 0.241 63.455 63.200 0.023 0.000 0.799 125 S HN 1.074 nan 8.310 nan 0.000 0.501 126 D N 2.728 123.131 120.400 0.006 0.000 2.087 126 D HA -0.203 4.423 4.640 -0.022 0.000 0.192 126 D C 0.899 177.203 176.300 0.007 0.000 0.993 126 D CA 1.555 55.557 54.000 0.003 0.000 0.828 126 D CB -0.353 40.448 40.800 0.001 0.000 0.968 126 D HN 0.646 nan 8.370 nan 0.000 0.448 127 E N 0.016 120.221 120.200 0.009 0.000 2.346 127 E HA 0.152 4.489 4.350 -0.022 0.000 0.317 127 E C -0.337 176.272 176.600 0.016 0.000 1.404 127 E CA -0.486 55.920 56.400 0.011 0.000 1.534 127 E CB -0.144 29.562 29.700 0.010 0.000 1.309 127 E HN 0.455 nan 8.360 nan 0.000 0.499 128 C N 1.738 121.049 119.300 0.019 0.000 3.974 128 C HA 0.228 4.675 4.460 -0.022 0.000 0.345 128 C C 0.331 175.340 174.990 0.032 0.000 2.883 128 C CA -0.439 58.595 59.018 0.027 0.000 1.564 128 C CB -0.660 27.098 27.740 0.030 0.000 3.028 128 C HN 0.488 nan 8.230 nan 0.000 0.341 129 R N 0.129 120.643 120.500 0.024 0.000 2.726 129 R HA 0.459 4.786 4.340 -0.022 0.000 0.272 129 R C 1.443 177.764 176.300 0.035 0.000 1.097 129 R CA 1.069 57.185 56.100 0.026 0.000 1.198 129 R CB 0.107 30.413 30.300 0.010 0.000 1.114 129 R HN 0.552 nan 8.270 nan 0.000 0.550 130 G N 0.446 109.272 108.800 0.043 0.000 2.155 130 G HA2 -0.280 3.666 3.960 -0.022 0.000 0.257 130 G HA3 -0.280 3.666 3.960 -0.022 0.000 0.257 130 G C 0.640 175.584 174.900 0.073 0.000 0.983 130 G CA 0.309 45.441 45.100 0.053 0.000 0.676 130 G HN 0.471 nan 8.290 nan 0.000 0.528 131 K N -0.133 120.317 120.400 0.083 0.000 2.358 131 K HA 0.198 4.504 4.320 -0.022 0.000 0.197 131 K C 1.377 178.067 176.600 0.150 0.000 1.025 131 K CA 0.533 56.878 56.287 0.097 0.000 1.104 131 K CB 0.267 32.812 32.500 0.075 0.000 0.855 131 K HN 0.670 nan 8.250 nan 0.000 0.531 132 Q N 0.151 120.059 119.800 0.180 0.000 2.480 132 Q HA -0.187 4.140 4.340 -0.022 0.000 0.265 132 Q C 0.625 176.825 176.000 0.334 0.000 1.072 132 Q CA 0.290 56.266 55.803 0.288 0.000 1.018 132 Q CB -1.969 27.016 28.738 0.411 0.000 1.433 132 Q HN 0.285 nan 8.270 nan 0.000 0.513 133 L N -1.953 119.402 121.223 0.221 0.000 2.418 133 L HA 0.025 4.352 4.340 -0.022 0.000 0.218 133 L C 2.235 179.239 176.870 0.222 0.000 1.125 133 L CA 0.897 55.853 54.840 0.194 0.000 0.835 133 L CB -0.277 41.856 42.059 0.122 0.000 0.953 133 L HN 0.409 nan 8.230 nan 0.000 0.454 134 G N 0.356 109.299 108.800 0.238 0.000 2.464 134 G HA2 -0.208 3.739 3.960 -0.022 0.000 0.214 134 G HA3 -0.208 3.739 3.960 -0.022 0.000 0.214 134 G C 1.620 176.773 174.900 0.421 0.000 1.218 134 G CA 0.319 45.585 45.100 0.276 0.000 0.794 134 G HN 0.161 nan 8.290 nan 0.000 0.542 135 K N -0.402 120.338 120.400 0.567 0.000 2.059 135 K HA -0.139 4.167 4.320 -0.022 0.000 0.212 135 K C 2.465 179.495 176.600 0.716 0.000 1.050 135 K CA 1.437 58.090 56.287 0.610 0.000 0.927 135 K CB -0.380 32.274 32.500 0.257 0.000 0.714 135 K HN 0.269 nan 8.250 nan 0.000 0.447 136 L N 1.399 123.057 121.223 0.725 0.000 2.017 136 L HA -0.172 4.155 4.340 -0.022 0.000 0.208 136 L C 1.985 179.053 176.870 0.330 0.000 1.073 136 L CA 1.556 56.723 54.840 0.545 0.000 0.745 136 L CB -0.375 41.816 42.059 0.220 0.000 0.894 136 L HN 0.134 nan 8.230 nan 0.000 0.432 137 L N -1.435 119.920 121.223 0.220 0.000 2.093 137 L HA -0.187 4.139 4.340 -0.022 0.000 0.208 137 L C 2.454 179.357 176.870 0.055 0.000 1.085 137 L CA 0.432 55.352 54.840 0.132 0.000 0.755 137 L CB -0.570 41.560 42.059 0.118 0.000 0.904 137 L HN 0.304 nan 8.230 nan 0.000 0.435 138 L N -0.774 120.410 121.223 -0.065 0.000 2.017 138 L HA -0.218 4.109 4.340 -0.022 0.000 0.208 138 L C 2.725 179.377 176.870 -0.363 0.000 1.073 138 L CA 1.687 56.273 54.840 -0.423 0.000 0.745 138 L CB -1.143 40.144 42.059 -1.286 0.000 0.894 138 L HN 0.230 nan 8.230 nan 0.000 0.432 139 S N -1.225 114.418 115.700 -0.095 0.000 2.345 139 S HA -0.157 4.299 4.470 -0.022 0.000 0.220 139 S C 1.939 176.657 174.600 0.197 0.000 1.031 139 S CA 1.788 60.094 58.200 0.177 0.000 0.996 139 S CB -0.039 63.434 63.200 0.456 0.000 0.882 139 S HN 0.484 nan 8.310 nan 0.000 0.445 140 T N 3.274 118.018 114.554 0.317 0.000 2.624 140 T HA -0.116 4.221 4.350 -0.022 0.000 0.268 140 T C 1.752 176.516 174.700 0.106 0.000 1.041 140 T CA 1.573 63.830 62.100 0.262 0.000 1.159 140 T CB -0.562 68.420 68.868 0.189 0.000 0.863 140 T HN 0.268 nan 8.240 nan 0.000 0.434 141 L N 0.590 121.844 121.223 0.052 0.000 2.046 141 L HA -0.133 4.194 4.340 -0.022 0.000 0.208 141 L C 2.902 179.747 176.870 -0.043 0.000 1.077 141 L CA 1.476 56.307 54.840 -0.015 0.000 0.747 141 L CB -1.354 40.700 42.059 -0.008 0.000 0.896 141 L HN 0.381 nan 8.230 nan 0.000 0.432 142 T N 0.763 115.310 114.554 -0.011 0.000 2.580 142 T HA -0.235 4.102 4.350 -0.022 0.000 0.265 142 T C 1.959 176.622 174.700 -0.061 0.000 1.063 142 T CA 1.421 63.509 62.100 -0.020 0.000 1.170 142 T CB -0.488 68.386 68.868 0.010 0.000 0.863 142 T HN 0.216 nan 8.240 nan 0.000 0.418 143 L N 0.500 121.709 121.223 -0.023 0.000 2.265 143 L HA -0.044 4.282 4.340 -0.022 0.000 0.215 143 L C 2.462 179.302 176.870 -0.049 0.000 1.117 143 L CA 0.484 55.308 54.840 -0.027 0.000 0.782 143 L CB -0.633 41.441 42.059 0.025 0.000 0.914 143 L HN 0.193 nan 8.230 nan 0.000 0.441 144 L N -0.034 121.147 121.223 -0.069 0.000 2.141 144 L HA -0.165 4.162 4.340 -0.022 0.000 0.209 144 L C 2.750 179.480 176.870 -0.234 0.000 1.094 144 L CA 2.007 56.755 54.840 -0.153 0.000 0.763 144 L CB -0.462 41.471 42.059 -0.210 0.000 0.908 144 L HN 0.338 nan 8.230 nan 0.000 0.437 145 S N -1.312 114.259 115.700 -0.215 0.000 2.387 145 S HA -0.226 4.230 4.470 -0.022 0.000 0.226 145 S C 2.118 176.610 174.600 -0.180 0.000 1.026 145 S CA 1.072 59.132 58.200 -0.233 0.000 0.972 145 S CB -0.604 62.473 63.200 -0.205 0.000 0.814 145 S HN 0.507 nan 8.310 nan 0.000 0.477 146 K N 1.677 121.992 120.400 -0.141 0.000 2.044 146 K HA -0.187 4.120 4.320 -0.022 0.000 0.210 146 K C 2.375 178.919 176.600 -0.094 0.000 1.049 146 K CA 1.737 57.958 56.287 -0.109 0.000 0.927 146 K CB -0.276 32.169 32.500 -0.091 0.000 0.713 146 K HN 0.464 nan 8.250 nan 0.000 0.443 147 K N 0.675 121.018 120.400 -0.095 0.000 2.057 147 K HA -0.114 4.193 4.320 -0.022 0.000 0.207 147 K C 1.829 178.375 176.600 -0.090 0.000 1.049 147 K CA 1.237 57.478 56.287 -0.076 0.000 0.931 147 K CB -0.065 32.395 32.500 -0.065 0.000 0.714 147 K HN 0.149 nan 8.250 nan 0.000 0.440 148 L N 1.175 122.309 121.223 -0.147 0.000 2.622 148 L HA 0.010 4.337 4.340 -0.022 0.000 0.233 148 L C -0.362 176.449 176.870 -0.098 0.000 1.156 148 L CA 0.467 55.221 54.840 -0.143 0.000 0.866 148 L CB -0.689 41.219 42.059 -0.253 0.000 0.980 148 L HN 0.378 nan 8.230 nan 0.000 0.448 149 N N -2.544 116.106 118.700 -0.084 0.000 2.780 149 N HA -0.172 4.555 4.740 -0.022 0.000 0.248 149 N C -0.171 175.306 175.510 -0.054 0.000 1.102 149 N CA 0.191 53.209 53.050 -0.052 0.000 0.697 149 N CB -1.862 36.612 38.487 -0.021 0.000 1.028 149 N HN 0.247 nan 8.380 nan 0.000 0.554 150 C N 0.823 120.061 119.300 -0.103 0.000 2.662 150 C HA 0.061 4.508 4.460 -0.022 0.000 0.420 150 C C 2.245 177.186 174.990 -0.082 0.000 1.314 150 C CA -0.097 58.845 59.018 -0.128 0.000 1.963 150 C CB -0.923 26.689 27.740 -0.212 0.000 2.686 150 C HN 0.577 nan 8.230 nan 0.000 0.609 151 Y N 2.446 122.673 120.300 -0.122 0.000 2.314 151 Y HA 0.094 4.629 4.550 -0.026 0.000 0.293 151 Y C 0.779 176.593 175.900 -0.143 0.000 1.129 151 Y CA 0.981 58.999 58.100 -0.137 0.000 1.201 151 Y CB -0.255 38.099 38.460 -0.177 0.000 0.999 151 Y HN 0.709 nan 8.280 nan 0.000 0.541 152 K N 0.132 120.066 120.400 -0.777 0.000 2.499 152 K HA 0.639 4.946 4.320 -0.022 0.000 0.277 152 K C -1.933 174.418 176.600 -0.416 0.000 1.025 152 K CA -1.032 54.933 56.287 -0.537 0.000 0.900 152 K CB 2.200 34.368 32.500 -0.554 0.000 1.494 152 K HN 0.209 nan 8.250 nan 0.000 0.442 153 I N 1.258 121.676 120.570 -0.254 0.000 2.692 153 I HA 0.428 4.585 4.170 -0.022 0.000 0.293 153 I C -1.530 174.602 176.117 0.025 0.000 1.200 153 I CA -0.219 61.002 61.300 -0.130 0.000 1.036 153 I CB 2.499 40.447 38.000 -0.087 0.000 1.258 153 I HN 1.026 nan 8.210 nan 0.000 0.421 154 T N 4.853 119.417 114.554 0.017 0.000 2.887 154 T HA 0.874 5.211 4.350 -0.022 0.000 0.292 154 T C -0.898 173.746 174.700 -0.094 0.000 1.087 154 T CA -0.679 61.430 62.100 0.016 0.000 1.009 154 T CB 2.047 70.888 68.868 -0.044 0.000 1.203 154 T HN 0.764 nan 8.240 nan 0.000 0.518 155 L N -2.188 118.904 121.223 -0.220 0.000 2.775 155 L HA 0.943 5.270 4.340 -0.022 0.000 0.263 155 L C -1.607 175.022 176.870 -0.402 0.000 1.017 155 L CA -1.147 53.486 54.840 -0.346 0.000 0.891 155 L CB 1.250 42.998 42.059 -0.520 0.000 1.482 155 L HN 0.604 nan 8.230 nan 0.000 0.410 156 E N 0.516 120.452 120.200 -0.439 0.000 2.191 156 E HA 0.769 5.105 4.350 -0.022 0.000 0.274 156 E C -0.677 175.680 176.600 -0.404 0.000 0.948 156 E CA -0.151 55.963 56.400 -0.476 0.000 0.802 156 E CB 1.742 31.025 29.700 -0.694 0.000 1.137 156 E HN 0.972 nan 8.360 nan 0.000 0.397 157 C N 0.821 119.929 119.300 -0.320 0.000 3.285 157 C HA 0.661 5.107 4.460 -0.022 0.000 0.320 157 C C -0.619 174.328 174.990 -0.072 0.000 1.411 157 C CA -1.174 57.733 59.018 -0.185 0.000 1.429 157 C CB 0.006 27.619 27.740 -0.212 0.000 1.812 157 C HN 0.700 nan 8.230 nan 0.000 0.454 158 L N 1.541 122.768 121.223 0.007 0.000 2.395 158 L HA 0.353 4.680 4.340 -0.022 0.000 0.269 158 L C -1.352 175.542 176.870 0.040 0.000 1.133 158 L CA -1.434 53.417 54.840 0.018 0.000 0.812 158 L CB 1.035 43.108 42.059 0.023 0.000 1.125 158 L HN 0.523 nan 8.230 nan 0.000 0.452 159 P HA -0.189 nan 4.420 nan 0.000 0.217 159 P C 0.944 178.274 177.300 0.050 0.000 1.148 159 P CA 1.054 64.177 63.100 0.038 0.000 0.828 159 P CB 0.219 31.935 31.700 0.027 0.000 0.783 160 Q N -0.917 118.909 119.800 0.044 0.000 2.224 160 Q HA -0.060 4.267 4.340 -0.022 0.000 0.203 160 Q C 1.180 177.218 176.000 0.063 0.000 0.970 160 Q CA 1.107 56.934 55.803 0.041 0.000 0.865 160 Q CB -0.623 28.128 28.738 0.022 0.000 0.922 160 Q HN 0.363 nan 8.270 nan 0.000 0.445 161 N N -0.726 118.035 118.700 0.103 0.000 2.230 161 N HA 0.020 4.747 4.740 -0.022 0.000 0.202 161 N C 1.082 176.768 175.510 0.293 0.000 1.119 161 N CA 0.052 53.205 53.050 0.172 0.000 0.851 161 N CB 0.546 39.148 38.487 0.192 0.000 0.990 161 N HN 0.027 nan 8.380 nan 0.000 0.497 162 V N 1.145 121.177 119.914 0.197 0.000 2.453 162 V HA -0.186 3.921 4.120 -0.022 0.000 0.252 162 V C 2.116 178.326 176.094 0.193 0.000 1.068 162 V CA 2.348 64.762 62.300 0.189 0.000 1.070 162 V CB -0.683 31.199 31.823 0.098 0.000 0.664 162 V HN 0.385 nan 8.190 nan 0.000 0.461 163 G N -1.635 107.250 108.800 0.141 0.000 2.403 163 G HA2 -0.285 3.662 3.960 -0.022 0.000 0.216 163 G HA3 -0.285 3.662 3.960 -0.022 0.000 0.216 163 G C 1.492 176.427 174.900 0.058 0.000 1.154 163 G CA 0.776 45.925 45.100 0.081 0.000 0.784 163 G HN 0.547 nan 8.290 nan 0.000 0.538 164 F N 0.712 120.619 119.950 -0.072 0.000 2.192 164 F HA -0.139 4.378 4.527 -0.017 0.000 0.301 164 F C 2.140 177.770 175.800 -0.282 0.000 1.079 164 F CA 1.289 59.153 58.000 -0.226 0.000 1.303 164 F CB -0.027 38.788 39.000 -0.310 0.000 1.024 164 F HN 0.215 nan 8.300 nan 0.000 0.494 165 Y N -0.291 120.024 120.300 0.024 0.000 2.448 165 Y HA 0.057 4.592 4.550 -0.025 0.000 0.289 165 Y C 2.119 178.066 175.900 0.078 0.000 1.114 165 Y CA 0.694 58.848 58.100 0.090 0.000 1.235 165 Y CB -0.493 38.021 38.460 0.089 0.000 1.045 165 Y HN -0.118 nan 8.280 nan 0.000 0.554 166 K N 0.675 121.139 120.400 0.105 0.000 2.286 166 K HA -0.168 4.139 4.320 -0.022 0.000 0.203 166 K C 1.669 178.188 176.600 -0.134 0.000 1.045 166 K CA 1.136 57.441 56.287 0.030 0.000 0.935 166 K CB -0.076 32.421 32.500 -0.005 0.000 0.737 166 K HN 0.205 nan 8.250 nan 0.000 0.460 167 K N -0.426 119.733 120.400 -0.401 0.000 2.362 167 K HA -0.089 4.218 4.320 -0.022 0.000 0.200 167 K C 0.763 176.960 176.600 -0.672 0.000 1.046 167 K CA 0.938 56.828 56.287 -0.663 0.000 0.952 167 K CB 0.038 31.913 32.500 -1.042 0.000 0.753 167 K HN 0.179 nan 8.250 nan 0.000 0.466 168 F N -0.577 119.342 119.950 -0.053 0.000 2.695 168 F HA 0.236 4.747 4.527 -0.026 0.000 0.303 168 F C 1.434 177.155 175.800 -0.133 0.000 1.091 168 F CA 0.165 58.154 58.000 -0.019 0.000 1.300 168 F CB 0.719 39.844 39.000 0.209 0.000 1.071 168 F HN 0.123 nan 8.300 nan 0.000 0.578 169 G N -0.944 107.848 108.800 -0.014 0.000 2.194 169 G HA2 -0.289 3.657 3.960 -0.022 0.000 0.236 169 G HA3 -0.289 3.657 3.960 -0.022 0.000 0.236 169 G C 0.017 174.834 174.900 -0.139 0.000 0.987 169 G CA -0.627 44.402 45.100 -0.118 0.000 0.635 169 G HN 0.251 nan 8.290 nan 0.000 0.520 170 Y N 2.209 122.545 120.300 0.061 0.000 2.497 170 Y HA 0.458 4.999 4.550 -0.014 0.000 0.334 170 Y C 1.398 177.315 175.900 0.027 0.000 1.199 170 Y CA 0.912 59.042 58.100 0.051 0.000 1.425 170 Y CB 0.986 39.513 38.460 0.112 0.000 1.291 170 Y HN 0.331 nan 8.280 nan 0.000 0.562 171 T N -1.432 113.215 114.554 0.155 0.000 2.930 171 T HA 0.658 4.995 4.350 -0.022 0.000 0.290 171 T C -0.927 173.824 174.700 0.085 0.000 1.052 171 T CA -1.121 61.037 62.100 0.096 0.000 1.017 171 T CB 1.060 69.954 68.868 0.043 0.000 1.137 171 T HN 0.287 nan 8.240 nan 0.000 0.511 172 V N 2.594 122.542 119.914 0.058 0.000 2.470 172 V HA 0.386 4.493 4.120 -0.022 0.000 0.276 172 V C 1.062 177.175 176.094 0.032 0.000 1.040 172 V CA -0.529 61.795 62.300 0.039 0.000 1.008 172 V CB 0.463 32.305 31.823 0.033 0.000 0.990 172 V HN 1.084 nan 8.190 nan 0.000 0.477 173 S N 3.517 119.233 115.700 0.027 0.000 2.592 173 S HA 0.155 4.612 4.470 -0.022 0.000 0.271 173 S C 1.054 175.671 174.600 0.028 0.000 1.326 173 S CA -0.501 57.716 58.200 0.028 0.000 1.024 173 S CB 0.978 64.195 63.200 0.028 0.000 0.921 173 S HN 0.769 nan 8.310 nan 0.000 0.527 174 E N 1.802 122.019 120.200 0.029 0.000 2.358 174 E HA 0.049 4.386 4.350 -0.022 0.000 0.195 174 E C 0.044 176.662 176.600 0.031 0.000 1.010 174 E CA 0.406 56.822 56.400 0.028 0.000 0.856 174 E CB -0.001 29.713 29.700 0.025 0.000 0.795 174 E HN 0.699 nan 8.360 nan 0.000 0.504 175 E N 1.891 122.113 120.200 0.037 0.000 2.360 175 E HA 0.049 4.385 4.350 -0.022 0.000 0.269 175 E C -0.219 176.413 176.600 0.054 0.000 1.022 175 E CA -0.291 56.135 56.400 0.044 0.000 0.887 175 E CB 0.509 30.239 29.700 0.050 0.000 0.990 175 E HN 0.018 nan 8.360 nan 0.000 0.426 176 N N 1.864 120.596 118.700 0.054 0.000 2.530 176 N HA 0.039 4.766 4.740 -0.022 0.000 0.277 176 N C -0.854 174.724 175.510 0.115 0.000 1.168 176 N CA -0.142 52.951 53.050 0.071 0.000 0.979 176 N CB 0.303 38.816 38.487 0.043 0.000 1.141 176 N HN 0.392 nan 8.380 nan 0.000 0.459 177 Y N 1.326 121.619 120.300 -0.012 0.000 2.316 177 Y HA 0.374 4.911 4.550 -0.022 0.000 0.331 177 Y C -0.316 175.575 175.900 -0.015 0.000 1.083 177 Y CA -0.206 57.885 58.100 -0.016 0.000 1.206 177 Y CB 0.543 38.988 38.460 -0.024 0.000 1.195 177 Y HN 0.346 nan 8.280 nan 0.000 0.497 178 M N 6.300 125.629 119.600 -0.451 0.000 2.457 178 M HA 0.432 4.899 4.480 -0.022 0.000 0.300 178 M C -1.667 174.328 176.300 -0.509 0.000 1.141 178 M CA -0.716 54.366 55.300 -0.363 0.000 0.901 178 M CB 2.150 34.646 32.600 -0.174 0.000 1.687 178 M HN 0.793 nan 8.290 nan 0.000 0.449 179 C N 2.769 121.851 119.300 -0.363 0.000 2.811 179 C HA 0.728 5.175 4.460 -0.022 0.000 0.352 179 C C -1.288 173.553 174.990 -0.248 0.000 1.098 179 C CA -0.554 58.258 59.018 -0.343 0.000 1.295 179 C CB 2.037 29.559 27.740 -0.363 0.000 1.758 179 C HN 1.063 nan 8.230 nan 0.000 0.488 180 R N 4.669 124.999 120.500 -0.284 0.000 2.409 180 R HA 0.626 4.953 4.340 -0.022 0.000 0.313 180 R C -0.614 175.340 176.300 -0.577 0.000 0.953 180 R CA -0.390 55.478 56.100 -0.387 0.000 0.849 180 R CB 0.736 30.787 30.300 -0.415 0.000 1.171 180 R HN 0.794 nan 8.270 nan 0.000 0.458 181 R N 4.308 124.540 120.500 -0.446 0.000 2.308 181 R HA 0.204 4.531 4.340 -0.022 0.000 0.305 181 R C -0.184 175.834 176.300 -0.470 0.000 1.053 181 R CA -0.185 55.694 56.100 -0.368 0.000 0.957 181 R CB 0.573 30.780 30.300 -0.155 0.000 1.022 181 R HN 0.647 nan 8.270 nan 0.000 0.461 182 F N 0.590 120.543 119.950 0.006 0.000 2.559 182 F HA 0.101 4.615 4.527 -0.023 0.000 0.286 182 F C 2.113 177.918 175.800 0.009 0.000 1.108 182 F CA -0.075 57.929 58.000 0.007 0.000 1.436 182 F CB -0.367 38.638 39.000 0.009 0.000 1.130 182 F HN 0.385 nan 8.300 nan 0.000 0.584 183 L N -0.209 121.116 121.223 0.171 0.000 1.961 183 L HA -0.104 4.223 4.340 -0.022 0.000 0.210 183 L C 0.880 177.787 176.870 0.062 0.000 1.072 183 L CA 1.817 56.721 54.840 0.105 0.000 0.749 183 L CB -0.034 42.076 42.059 0.085 0.000 0.889 183 L HN 0.094 nan 8.230 nan 0.000 0.432 184 K N 0.000 120.420 120.400 0.034 0.000 2.780 184 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 184 K CA 0.000 56.298 56.287 0.019 0.000 0.838 184 K CB 0.000 32.512 32.500 0.020 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543